#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:19:46
# Database entry: 2.5 Mn3CuN
# Cif-like file for the case 2.5


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Mn3 Cu N'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of the Physical Society of Japan"
_citation_journal_volume        44
_citation_page_first            781
_citation_page_last             791
_citation_article_id            .
_citation_year                  1978
_citation_DOI                   10.1143/JPSJ.44.781

loop_
_citation_author_name
"Fruchart, D."

_atomic_positions_source_database_code_ICSD   628356
_atomic_positions_source_other               .

_transition_temperature     143
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM4- 3 3 special primary 1 .
mM2- 3 3 special primary 1 .
mGM4+ 3 3 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
Unspecified neutron diffraction technique.
Unspecified orientation of the moment. The orientation here approximates the one shown graphically in the article.
A tetragonal structural distortion at the magnetic transition is reported, but not specified.
Weak FM component is a primary order parameter (it cannot be induced by the AFM ordering).
The magnetic configuration involves 3 irreps acting as primary order parameters.
It is not clear if simpler orderings with less number of active irreps and higher symmetries have been fully explored and checked.
;

_active_magnetic_irreps_details
;
2k magnetic structure
Three primary irreps active
;

_parent_space_group.name_H-M_alt  'P  m  -3m'
_parent_space_group.IT_number                       221
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a-b,a+b,c;1/2,1/2,0'
_space_group_magn.transform_BNS_Pp_abc  'b,-a,c;1/4,-1/4,0'


_space_group_magn.number_BNS  85.59
_space_group_magn.name_BNS  "P  4/n"
_space_group_magn.point_group_name  "4/m"
_space_group_magn.point_group_number  "11.1.35"
_cell_length_a                 5.52390
_cell_length_b                 5.52390
_cell_length_c                 3.90600
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -y,x,z,+1
3 y,-x,z,+1
4 -x,-y,z,+1
5 -x+1/2,-y+1/2,-z,+1
6 y+1/2,-x+1/2,-z,+1
7 -y+1/2,x+1/2,-z,+1
8 x+1/2,y+1/2,-z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 Cu 0.00000 0.50000 0.00000 1
Mn1_1 Mn 0.75000 0.75000 0.50000 1
Mn1_2 Mn 0.00000 0.00000 0.00000 1
N1 N 0.00000 0.00000 0.50000 1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1_1 -2.55 -1.27 0.2 mx,my,mz
Mn1_2 0.0 0.0 0.65 0,0,mz

